[(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

C15H22O3 — CID 10514842

IUPAC[(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C(C#C[C@@H](C)O)C(C)(C)C1
InChIInChI=1S/C15H22O3/c1-10-8-13(18-12(3)17)9-15(4,5)14(10)7-6-11(2)16/h11,13,16H,8-9H2,1-5H3/t11-,13-/m1/s1
InChIKeyWNDGPEHEABQVMX-DGCLKSJQSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds1

About [(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

[(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (PubChem CID 10514842) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
PubChem CID10514842
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C(C#C[C@@H](C)O)C(C)(C)C1
InChIInChI=1S/C15H22O3/c1-10-8-13(18-12(3)17)9-15(4,5)14(10)7-6-11(2)16/h11,13,16H,8-9H2,1-5H3/t11-,13-/m1/s1
InChIKeyWNDGPEHEABQVMX-DGCLKSJQSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (CID 10514842) is [(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1CC(C)=C(C#C[C@@H](C)O)C(C)(C)C1.
What is the InChIKey of [(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The InChIKey is WNDGPEHEABQVMX-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-8-13(18-12(3)17)9-15(4,5)14(10)7-6-11(2)16/h11,13,16H,8-9H2,1-5H3/t11-,13-/m1/s1.
What are the key properties of [(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
[(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate has a molecular weight of 250.34 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 10514842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).